N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide

C21H26N2O2S — CID 17094900

IUPACN-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
SMILESCCCCCCOc1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H26N2O2S/c1-3-4-5-6-14-25-19-9-7-8-18(15-19)22-21(26)23-20(24)17-12-10-16(2)11-13-17/h7-13,15H,3-6,14H2,1-2H3,(H2,22,23,24,26)
InChIKeyVXETXUWWIKBFFU-UHFFFAOYSA-N
MW370.52 g/mol
LogP5.08
Rot. Bonds8

About N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide

N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide (PubChem CID 17094900) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
PubChem CID17094900
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC NameN-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
SMILESCCCCCCOc1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H26N2O2S/c1-3-4-5-6-14-25-19-9-7-8-18(15-19)22-21(26)23-20(24)17-12-10-16(2)11-13-17/h7-13,15H,3-6,14H2,1-2H3,(H2,22,23,24,26)
InChIKeyVXETXUWWIKBFFU-UHFFFAOYSA-N
XLogP5.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide
CID 17094873
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide
CID 17138207
N-(3-heptoxyphenyl)-4-methylbenzamide
CID 17138098
N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177790
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17122621
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17097408
3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide
CID 17094914
4-hexoxy-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4934158
4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188635
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971

Frequently Asked Questions

What is the IUPAC name of N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide (CID 17094900) is N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide is CCCCCCOc1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide?
The InChIKey is VXETXUWWIKBFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-3-4-5-6-14-25-19-9-7-8-18(15-19)22-21(26)23-20(24)17-12-10-16(2)11-13-17/h7-13,15H,3-6,14H2,1-2H3,(H2,22,23,24,26).
What are the key properties of N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide?
N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide has a molecular weight of 370.52 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 17094900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).